[3-(3-chlorophenyl)propyl](methyl)[(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 601535
• 分子式: C17H27ClN2
• 平均质量: 294.86268
• 单一同位素质量: 294.18627655
• SMILES: N1(CCC(CN(CCCc2cc(Cl)ccc2)C)CC1)C
• Canonical SMILES: CN(CC1CCN(CC1)C)CCCc1cccc(c1)Cl
• InChI: InChI=1S/C17H27ClN2/c1-19-11-8-16(9-12-19)14-20(2)10-4-6-15-5-3-7-17(18)13-15/h3,5,7,13,16H,4,6,8-12,14H2,1-2H3
• InChIKey: BAXUAXJXCMLNOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3-chlorophenyl)propyl](methyl)[(1-methylpiperidin-4-yl)methyl]amine
• IUPAC传统名: [3-(3-chlorophenyl)propyl](methyl)[(1-methylpiperidin-4-yl)methyl]amine
• 别名: 3-(3-chlorophenyl)-N-methyl-N-[(1-methyl-4-piperidinyl)methyl]-1-propanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -3.032565
• LogD (pH = 7.4): -0.91436297
• Log P: 3.739324
• 摩尔折射率: 89.0306 cm^3
• 极化性: 34.71223 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.88
• LOG S: -2.71
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 6